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Modulating d-Band Electronic Structures of Molybdenum Disulfide via p/n Doping to Boost Polysulfide Conversion in Lithium-Sulfur Batteries
Small ( IF 13.0 ) Pub Date : 2023-05-17 , DOI: 10.1002/smll.202301085 Guo Liu 1 , Qi Zeng 2 , Xinyi Sui 1 , Shuhao Tian 2 , Xiao Sun 2 , Qingfeng Wu 1 , Xijuan Li 1 , Yuhao Zhang 1 , Kun Tao 1 , Erqing Xie 1 , Zhenxing Zhang 1
Small ( IF 13.0 ) Pub Date : 2023-05-17 , DOI: 10.1002/smll.202301085 Guo Liu 1 , Qi Zeng 2 , Xinyi Sui 1 , Shuhao Tian 2 , Xiao Sun 2 , Qingfeng Wu 1 , Xijuan Li 1 , Yuhao Zhang 1 , Kun Tao 1 , Erqing Xie 1 , Zhenxing Zhang 1
Affiliation
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Polysulfide shuttle effect and sluggish sulfur reaction kinetics severely impede the cycling stability and sulfur utilization of lithium-sulfur (Li-S) batteries. Modulating d-band electronic structures of molybdenum disulfide electrocatalysts via p/n doping is promising to boost polysulfide conversion and suppress polysulfide migration in lithium-sulfur batteries. Herein, p-type V-doped MoS2 (V-MoS2) and n-type Mn-doped MoS2 (Mn-MoS2) catalysts are well-designed. Experimental results and theoretical analyses reveal that both of them significantly increase the binding energy of polysulfides on the catalysts’ surface and accelerate the sluggish conversion kinetics of sulfur species. Particularly, the p-type V-MoS2 catalyst exhibits a more obvious bidirectional catalytic effect. Electronic structure analysis further demonstrates that the superior anchoring and electrocatalytic activities are originated from the upward shift of the d-band center and the optimized electronic structure induced by duplex metal coupling. As a result, the Li-S batteries with V-MoS2 modified separator exhibit a high initial capacity of 1607.2 mAh g−1 at 0.2 C and excellent rate and cycling performance. Moreover, even at a high sulfur loading of 6.84 mg cm−2, a favorable initial areal capacity of 8.98 mAh cm−2 is achieved at 0.1 C. This work may bring widespread attention to atomic engineering in catalyst design for high-performance Li-S batteries.
中文翻译：
通过p/n掺杂调节二硫化钼的d带电子结构以促进锂硫电池中的多硫化物转化
多硫化物穿梭效应和缓慢的硫反应动力学严重阻碍了锂硫（Li-S）电池的循环稳定性和硫的利用。通过p/n掺杂调节二硫化钼电催化剂的d带电子结构有望促进锂硫电池中多硫化物的转化并抑制多硫化物的迁移。在此，精心设计了p型V掺杂MoS 2 (V-MoS 2 )和n型Mn掺杂MoS 2 (Mn-MoS 2 )催化剂。实验结果和理论分析表明，它们都显着提高了催化剂表面多硫化物的结合能，并加速了硫物质的缓慢转化动力学。特别是p型V-MoS 2催化剂表现出更明显的双向催化效果。电子结构分析进一步表明，优异的锚定和电催化活性源于d带中心的上移和双链金属耦合引起的电子结构的优化。结果，具有V-MoS 2改性隔膜的Li-S电池在0.2C下表现出1607.2mAh g -1的高初始容量以及优异的倍率和循环性能。此外，即使在6.84 mg cm -2的高硫负载量下，在0.1 C下也能实现8.98 mAh cm -2的良好初始面积容量。这项工作可能会引起高性能Li-催化剂设计中原子工程的广泛关注。 S 电池。
更新日期：2023-05-17
中文翻译：
通过p/n掺杂调节二硫化钼的d带电子结构以促进锂硫电池中的多硫化物转化
多硫化物穿梭效应和缓慢的硫反应动力学严重阻碍了锂硫（Li-S）电池的循环稳定性和硫的利用。通过p/n掺杂调节二硫化钼电催化剂的d带电子结构有望促进锂硫电池中多硫化物的转化并抑制多硫化物的迁移。在此，精心设计了p型V掺杂MoS 2 (V-MoS 2 )和n型Mn掺杂MoS 2 (Mn-MoS 2 )催化剂。实验结果和理论分析表明，它们都显着提高了催化剂表面多硫化物的结合能，并加速了硫物质的缓慢转化动力学。特别是p型V-MoS 2催化剂表现出更明显的双向催化效果。电子结构分析进一步表明，优异的锚定和电催化活性源于d带中心的上移和双链金属耦合引起的电子结构的优化。结果，具有V-MoS 2改性隔膜的Li-S电池在0.2C下表现出1607.2mAh g -1的高初始容量以及优异的倍率和循环性能。此外，即使在6.84 mg cm -2的高硫负载量下，在0.1 C下也能实现8.98 mAh cm -2的良好初始面积容量。这项工作可能会引起高性能Li-催化剂设计中原子工程的广泛关注。 S 电池。
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